Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis |
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| Authors: | Martin Adam D Boulos Ramiz A Iyer K Swaminathan Sobolev Alexandre N Bond Charles S Atwood Jerry L Dalgarno Scott J Raston Colin L |
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| Affiliation: | Centre for Strategic Nano-Fabrication, School of Biomedical and Chemical Sciences, University of Western Australia, Crawley, Western Australia 6009, Australia. |
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| Abstract: | Hirshfeld surface analysis of the 'ordered' inner phase of the molecular capsule complex, [(chloroform)(6)@C-n-butylpyrogallol[4]arene)(6)], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations show that adding two or three hydrogen molecules to the six solvent molecules is energetically favoured, and this correlates with NMR studies. |
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